N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide

C31H43FN2O5S — CID 123239175

IUPACN-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1C[C@@H](C=Cc2c(-c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)cc2C(C)C)OC(C)(C)O1
InChIInChI=1S/C31H43FN2O5S/c1-8-9-16-33-30(35)20-26-19-25(38-31(4,5)39-26)14-15-27-28(21(2)3)17-24(34(6)40(7,36)37)18-29(27)22-10-12-23(32)13-11-22/h10-15,17-18,21,25-26H,8-9,16,19-20H2,1-7H3,(H,33,35)/t25-,26-/m1/s1
InChIKeyCRDBAZNBBNHDKI-CLJLJLNGSA-N
MW574.76 g/mol
LogP6.24
Rot. Bonds11

About N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide

N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide (PubChem CID 123239175) has the molecular formula C31H43FN2O5S and a molecular weight of 574.76 g/mol. Its IUPAC name is N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
PubChem CID123239175
Molecular FormulaC31H43FN2O5S
Molecular Weight574.76 g/mol
Exact Mass574.29
IUPAC NameN-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1C[C@@H](C=Cc2c(-c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)cc2C(C)C)OC(C)(C)O1
InChIInChI=1S/C31H43FN2O5S/c1-8-9-16-33-30(35)20-26-19-25(38-31(4,5)39-26)14-15-27-28(21(2)3)17-24(34(6)40(7,36)37)18-29(27)22-10-12-23(32)13-11-22/h10-15,17-18,21,25-26H,8-9,16,19-20H2,1-7H3,(H,33,35)/t25-,26-/m1/s1
InChIKeyCRDBAZNBBNHDKI-CLJLJLNGSA-N
XLogP6.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?
The IUPAC name of N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide (CID 123239175) is N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide is CCCCNC(=O)C[C@H]1C[C@@H](C=Cc2c(-c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)cc2C(C)C)OC(C)(C)O1.
What is the InChIKey of N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?
The InChIKey is CRDBAZNBBNHDKI-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H43FN2O5S/c1-8-9-16-33-30(35)20-26-19-25(38-31(4,5)39-26)14-15-27-28(21(2)3)17-24(34(6)40(7,36)37)18-29(27)22-10-12-23(32)13-11-22/h10-15,17-18,21,25-26H,8-9,16,19-20H2,1-7H3,(H,33,35)/t25-,26-/m1/s1.
What are the key properties of N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?
N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide has a molecular weight of 574.76 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide is sourced from PubChem (CID 123239175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).